(3R,3'R,4S,4'S,4aS,4'aS)-2,2',3,3',4,4',9,9'-Octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-7,7'-bi(4aH-xanthene)-4a,4'a-dicarboxylic acid dimethyl ester (CAS 35287-72-0) — formula C32H30O14, molecular weight 638.6; category organic chemicals.
| CAS Number | 35287-72-0 |
|---|---|
| Molecular Formula | C32H30O14 |
| Molecular Weight | 638.6 |
| LogP | 3.1 |
| Category | Organic Chemicals |
(3R,3'R,4S,4'S,4aS,4'aS)-2,2',3,3',4,4',9,9'-Octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-7,7'-bi(4aH-xanthene)-4a,4'a-dicarboxylic acid dimethyl ester is a carbon-based organic compound with CAS registry number 35287-72-0 and molecular formula C32H30O14 (molecular weight 638.6), belonging to the organic chemicals segment of chemical raw materials.
CAS number: 35287-72-0
Its molecular formula C32H30O14 comprises 32 C, 30 H, 14 O atoms.
Also known as: (3R,3'R,4S,4'S,4aS,4'aS)-2,2',3,3',4,4',9,9'-Octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-7,7'-bi(4aH-xanthene)-4a,4'a-dicarboxylic acid dimethyl ester · (3R,3'R,4S,4'S,4aS,4'aS)-2,2',3,3',4,4',9,9'-八氢-1,1',4,4',8,8'-六羟基-3,3'-二甲基-9,9'-二氧代-7,7'-双(4aH-呫吨)-4a,4'a-二甲酸二甲酯
Category: organic chemicals
The CAS registry number of (3R,3'R,4S,4'S,4aS,4'aS)-2,2',3,3',4,4',9,9'-Octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-7,7'-bi(4aH-xanthene)-4a,4'a-dicarboxylic acid dimethyl ester is 35287-72-0.
Molecular formula C32H30O14, molecular weight 638.6.
It is also registered under: (3R,3'R,4S,4'S,4aS,4'aS)-2,2',3,3',4,4',9,9'-Octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-7,7'-bi(4aH-xanthene)-4a,4'a-dicarboxylic acid dimethyl ester, (3R,3'R,4S,4'S,4aS,4'aS)-2,2',3,3',4,4',9,9'-八氢-1,1',4,4',8,8'-六羟基-3,3'-二甲基-9,9'-二氧代-7,7'-双(4aH-呫吨)-4a,4'a-二甲酸二甲酯.
Category: Organic Chemicals.
Independent reference data for (3R,3'R,4S,4'S,4aS,4'aS)-2,2',3,3',4,4',9,9'-Octahydro-1,1',4,4',8,8'-hexahydroxy-3,3'-dimethyl-9,9'-dioxo-7,7'-bi(4aH-xanthene)-4a,4'a-dicarboxylic acid dimethyl ester (CAS 35287-72-0), compiled from public chemistry databases.
| CAS 号 | 35287-72-0 |
|---|---|
| PubChem CID | 169680 |
| 分子式 | C32H30O14 |
| IUPAC 名称 | methyl (3R,4S,4aS)-7-[(5S,6R,10aS)-1,5,9-trihydroxy-10a-methoxycarbonyl-6-methyl-8-oxo-6,7-dihydro-5H-xanthen-2-yl]-4,8,9-trihydroxy-3-methyl-1-oxo-3,4-dihydro-2H-xanthene-4a-carboxylate |
| UNII（FDA） | PFL7XJ35SC |
| Molecular Weight | 638.6 |
|---|---|
| XLogP3 | 3.1 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 5 |
| Exact Mass | 638.16355563 |
| Monoisotopic Mass | 638.16355563 |
| Topological Polar Surface Area | 227 |
| Heavy Atom Count | 46 |
RefChem:1093276; Npc79529; Secalonic acid A; Entothein; Ergochrome AA(2,2'); PFL7XJ35SC; 35287-72-0; UNII-PFL7XJ35SC; SECALONIC ACID A [MI]; CHEMBL500027; SCHEMBL3628601; CHEBI:144222; DTXSID601316725; Q27286521
(3R,3'R,4S,4'S,4aS,4'aS)-2,2',3,3',4,4',9,9'-八氢-1,1',4,4',8,8'-六羟基-3,3'-二甲基-9,9'-二氧代-7,7'-双(4aH-呫吨)-4a,4'a-二甲酸二甲酯 · CAS 35287-72-0 · C32H30O14. UNII PFL7XJ35SC.
Source: PubChem / Wikidata; the batch COA governs where values differ.
Supplier: Jinan Shenghe Chemical Co., Ltd.